(2R,6R)-4-[4-(1H-imidazol-1-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 446317
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(n3cncc3)cc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)n1cncc1)cccc3
• InChI: InChI=1S/C22H19N3O4/c26-20(15-5-7-16(8-6-15)24-10-9-23-14-24)25-11-18-17-3-1-2-4-19(17)29-13-22(18,12-25)21(27)28/h1-10,14,18H,11-13H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: TXEOQZQCSAOXJY-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[4-(1H-imidazol-1-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[4-(imidazol-1-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[4-(1H-imidazol-1-yl)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8746998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1006533
• LogD (pH = 7.4): 0.137211
• Log P: 1.145944
• Molar Refractivity: 115.5493 cm^3
• Polarizability: 40.629253 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.73
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3